tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate

C67H72F2N8O11S — CID 172579186

About tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate

tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate (PubChem CID 172579186) has the molecular formula C67H72F2N8O11S and a molecular weight of 1235.42 g/mol. Its IUPAC name is tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
• PubChem CID: 172579186
• Molecular Formula: C67H72F2N8O11S
• Molecular Weight: 1235.42 g/mol
• Exact Mass: 1234.50
• IUPAC Name: tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
• SMILES: Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=NC(=O)OC(C)(C)C)cc2c1OC[C@H](Cc1ccc(F)c(OCC(=O)NCCCOc3cc(-c4scnc4C)ccc3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)c1)C2=O
• InChI: InChI=1S/C67H72F2N8O11S/c1-38(2)58(77-33-45-12-9-10-13-50(45)63(77)82)64(83)76-34-48(78)30-54(76)62(81)71-31-44-16-15-43(61-40(4)72-37-89-61)29-55(44)85-23-11-20-70-57(79)36-86-56-28-41(14-19-53(56)69)25-46-35-87-60-51(49-18-17-47(68)24-39(49)3)26-42(27-52(60)59(46)80)32-75-22-21-74(8)65(75)73-66(84)88-67(5,6)7/h9-10,12-19,21-22,24,26-29,37-38,46,48,54,58,78H,11,20,23,25,30-36H2,1-8H3,(H,70,79)(H,71,81)/t46-,48+,54-,58-/m0/s1
• InChIKey: KPVOPYMCRLXDOF-YNSSBJSRSA-N
• XLogP: 9.05
• TPSA: 225.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.42
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate?

The IUPAC name of tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate (CID 172579186) is tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate is Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=NC(=O)OC(C)(C)C)cc2c1OC[C@H](Cc1ccc(F)c(OCC(=O)NCCCOc3cc(-c4scnc4C)ccc3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)c1)C2=O.

What is the InChIKey of tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate?

The InChIKey is KPVOPYMCRLXDOF-YNSSBJSRSA-N. The full InChI is InChI=1S/C67H72F2N8O11S/c1-38(2)58(77-33-45-12-9-10-13-50(45)63(77)82)64(83)76-34-48(78)30-54(76)62(81)71-31-44-16-15-43(61-40(4)72-37-89-61)29-55(44)85-23-11-20-70-57(79)36-86-56-28-41(14-19-53(56)69)25-46-35-87-60-51(49-18-17-47(68)24-39(49)3)26-42(27-52(60)59(46)80)32-75-22-21-74(8)65(75)73-66(84)88-67(5,6)7/h9-10,12-19,21-22,24,26-29,37-38,46,48,54,58,78H,11,20,23,25,30-36H2,1-8H3,(H,70,79)(H,71,81)/t46-,48+,54-,58-/m0/s1.

What are the key properties of tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate?

tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate has a molecular weight of 1235.42 g/mol, XLogP of 9.05, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(3S)-3-[[4-fluoro-3-[2-[3-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propylamino]-2-oxoethoxy]phenyl]methyl]-8-(4-fluoro-2-methylphenyl)-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate is sourced from PubChem (CID 172579186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).